2-(decylamino)butanedioic acid

C14H27NO4 — CID 11162902

IUPAC2-(decylamino)butanedioic acid
SMILESCCCCCCCCCCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-10-15-12(14(18)19)11-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyCZAAJSBGTSQGGT-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.64
Rot. Bonds13

About 2-(decylamino)butanedioic acid

2-(decylamino)butanedioic acid (PubChem CID 11162902) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-(decylamino)butanedioic acid.

Molecular Properties

Compound Name2-(decylamino)butanedioic acid
PubChem CID11162902
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name2-(decylamino)butanedioic acid
SMILESCCCCCCCCCCNC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-10-15-12(14(18)19)11-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyCZAAJSBGTSQGGT-UHFFFAOYSA-N
XLogP2.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(dodecylamino)butanedioic acid;hydrochloride
CID 174594620
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
CID 131850258
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
(2S)-2-(5-aminopentylamino)butanedioic acid
CID 122552658
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088

Frequently Asked Questions

What is the IUPAC name of 2-(decylamino)butanedioic acid?
The IUPAC name of 2-(decylamino)butanedioic acid (CID 11162902) is 2-(decylamino)butanedioic acid.
What is the SMILES notation for 2-(decylamino)butanedioic acid?
The canonical SMILES for 2-(decylamino)butanedioic acid is CCCCCCCCCCNC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(decylamino)butanedioic acid?
The InChIKey is CZAAJSBGTSQGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-10-15-12(14(18)19)11-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(decylamino)butanedioic acid?
2-(decylamino)butanedioic acid has a molecular weight of 273.37 g/mol, XLogP of 2.64, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(decylamino)butanedioic acid is sourced from PubChem (CID 11162902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).